3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol

• ChemBase ID: 284567
• Molecular Formular: C8H10N4O
• Molecular Mass: 178.1912
• Monoisotopic Mass: 178.08546096
• SMILES: n1c2n(nc1CCCO)cccn2
• Canonical SMILES: OCCCc1nn2c(n1)nccc2
• InChI: InChI=1S/C8H10N4O/c13-6-1-3-7-10-8-9-4-2-5-12(8)11-7/h2,4-5,13H,1,3,6H2
• InChIKey: CTSKBQFIHHTYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol
• IUPAC Traditional name: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol
• Synonyms: 3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}propan-1-ol

Database IDs

• MDL Number: MFCD22375439
• PubChem SID: 180670098
• PubChem CID: 71872958

CALCULATED PROPERTIES

• Acid pKa: 15.957613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56466097
• LogD (pH = 7.4): 0.5646647
• Log P: 0.5646648
• Molar Refractivity: 59.3859 cm^3
• Polarizability: 17.622355 Å^3
• Polar Surface Area: 63.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): -1.306

Product Information

• Purity: 95%